Iron in PDB 5mjc: Metneuroglobin Under Oxygen at 50 Bar

The structure of Metneuroglobin Under Oxygen at 50 Bar, PDB code: 5mjc was solved by T.Prange, N.Colloc'h, P.Carpentier, B.Vallone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.80 / 1.62
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	87.351, 87.351, 112.650, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 20.7

The binding sites of Iron atom in the Metneuroglobin Under Oxygen at 50 Bar (pdb code 5mjc). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Metneuroglobin Under Oxygen at 50 Bar, PDB code: 5mjc:

Iron binding site 1 out of 1 in the Metneuroglobin Under Oxygen at 50 Bar


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Metneuroglobin Under Oxygen at 50 Bar within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:15.9 occ:1.00 FE A:HEM201 0.0 15.9 1.0 ND A:HEM201 1.9 14.1 1.0 NC A:HEM201 2.0 17.1 1.0 NA A:HEM201 2.0 17.8 1.0 NB A:HEM201 2.0 14.4 1.0 NE2 A:HIS96 2.1 20.5 1.0 NE2 A:HIS64 2.1 15.3 1.0 C1D A:HEM201 2.9 16.0 1.0 C4D A:HEM201 2.9 17.3 1.0 C4B A:HEM201 3.0 17.0 1.0 C1C A:HEM201 3.0 18.7 1.0 CE1 A:HIS96 3.0 21.9 1.0 C1B A:HEM201 3.0 16.9 1.0 C4C A:HEM201 3.0 18.7 1.0 C1A A:HEM201 3.0 17.2 1.0 CE1 A:HIS64 3.0 15.5 1.0 C4A A:HEM201 3.1 19.4 1.0 CD2 A:HIS64 3.1 15.3 1.0 CD2 A:HIS96 3.1 17.9 1.0 CHC A:HEM201 3.4 17.6 1.0 CHA A:HEM201 3.4 16.4 1.0 CHD A:HEM201 3.4 15.7 1.0 CHB A:HEM201 3.5 17.3 1.0 ND1 A:HIS96 4.1 19.6 1.0 C2C A:HEM201 4.2 19.2 1.0 C3C A:HEM201 4.2 19.8 1.0 ND1 A:HIS64 4.2 14.4 1.0 C2D A:HEM201 4.2 17.6 1.0 C3B A:HEM201 4.2 16.3 1.0 C3D A:HEM201 4.2 15.7 1.0 C2B A:HEM201 4.2 16.1 1.0 CG A:HIS96 4.2 20.9 1.0 CG A:HIS64 4.2 16.2 1.0 C2A A:HEM201 4.2 17.1 1.0 C3A A:HEM201 4.3 18.0 1.0 CG2 A:VAL68 4.7 16.1 1.0

C.Ardiccioni, A.Arcovito, S.Della Longa, P.Van Der Linden, D.Bourgeois, M.Weik, L.C.Montemiglio, C.Savino, G.Avella, C.Exertier, P.Carpentier, T.Prange, M.Brunori, N.Colloc'h, B.Vallone. Ligand Pathways in Neuroglobin Revealed By Low-Temperature Photodissociation and Docking Experiments. Iucrj V. 6 832 2019.
ISSN: ESSN 2052-2525
PubMed: 31576217
DOI: 10.1107/S2052252519008157